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Magnesium in PDB 7jxp: Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02

Enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02, PDB code: 7jxp was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.11 / 2.16
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.113, 94.741, 95.569, 70.56, 78.4, 79.18
R / Rfree (%) 21.2 / 24.7

Other elements in 7jxp:

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 (pdb code 7jxp). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02, PDB code: 7jxp:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 7jxp

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Magnesium binding site 1 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg1102

b:43.9
occ:1.00
 OD1 D:ASN842 1.9 35.2 1.0
O1B D:ANP1101 2.0 39.9 1.0
OD2 D:ASP855 2.1 39.1 1.0
O D:HOH1232 2.1 38.7 1.0
O2A D:ANP1101 2.3 42.4 1.0
O2G D:ANP1101 3.0 48.9 1.0
CG D:ASN842 3.1 36.3 1.0
CG D:ASP855 3.1 37.2 1.0
PB D:ANP1101 3.3 41.8 1.0
PA D:ANP1101 3.5 45.0 1.0
CB D:ASP855 3.5 32.0 1.0
ND2 D:ASN842 3.7 35.2 1.0
O3A D:ANP1101 3.8 45.9 1.0
PG D:ANP1101 4.1 48.0 1.0
OD1 D:ASP855 4.2 36.9 1.0
O5' D:ANP1101 4.2 42.1 1.0
N3B D:ANP1101 4.3 46.6 1.0
CB D:ASN842 4.3 30.6 1.0
O2B D:ANP1101 4.3 39.8 1.0
O D:ARG841 4.4 33.5 1.0
NZ D:LYS745 4.5 42.8 1.0
CA D:ASN842 4.5 33.9 1.0
O3G D:ANP1101 4.5 38.8 1.0
O1A D:ANP1101 4.7 43.8 1.0
CG2 D:THR854 4.7 28.2 1.0
C D:ARG841 4.9 35.9 1.0
N D:ASN842 5.0 33.4 1.0

Magnesium binding site 2 out of 4 in 7jxp

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Magnesium binding site 2 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1102

b:36.5
occ:1.00
 O1B A:ANP1101 1.9 39.1 1.0
OD2 A:ASP855 1.9 41.7 1.0
OD1 A:ASN842 2.0 35.0 1.0
O A:HOH1227 2.1 36.0 1.0
O2A A:ANP1101 2.1 37.9 1.0
O A:HOH1235 2.3 36.0 1.0
CG A:ASP855 3.1 41.4 1.0
CG A:ASN842 3.1 36.6 1.0
PB A:ANP1101 3.2 33.7 1.0
PA A:ANP1101 3.3 37.5 1.0
O3A A:ANP1101 3.5 44.2 1.0
ND2 A:ASN842 3.5 36.5 1.0
CB A:ASP855 3.7 38.5 1.0
O2G A:ANP1101 3.9 55.1 1.0
O5' A:ANP1101 3.9 38.3 1.0
O3G A:ANP1101 4.1 35.4 1.0
OD1 A:ASP855 4.1 41.6 1.0
NZ A:LYS745 4.1 36.1 1.0
N3B A:ANP1101 4.2 36.4 1.0
PG A:ANP1101 4.2 43.5 1.0
O A:ARG841 4.3 36.8 1.0
O2B A:ANP1101 4.3 32.6 1.0
CB A:ASN842 4.4 33.7 1.0
O1A A:ANP1101 4.6 40.8 1.0
CA A:ASN842 4.6 31.1 1.0
O A:HOH1260 4.8 47.4 1.0
O A:HOH1216 4.8 38.0 1.0
CG2 A:THR854 4.9 39.4 1.0
C A:ARG841 4.9 34.3 1.0

Magnesium binding site 3 out of 4 in 7jxp

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Magnesium binding site 3 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg1102

b:48.9
occ:1.00
 OD1 F:ASN842 1.9 40.0 1.0
O1B F:ANP1101 2.0 51.5 1.0
OD2 F:ASP855 2.2 50.0 1.0
O2A F:ANP1101 2.5 53.0 1.0
O2G F:ANP1101 2.5 61.8 1.0
CG F:ASN842 3.0 40.7 1.0
CG F:ASP855 3.2 41.3 1.0
PB F:ANP1101 3.3 51.0 1.0
ND2 F:ASN842 3.5 46.1 1.0
PA F:ANP1101 3.6 54.8 1.0
CB F:ASP855 3.6 40.2 1.0
PG F:ANP1101 3.7 57.1 1.0
O3A F:ANP1101 3.7 56.4 1.0
N3B F:ANP1101 3.9 52.1 1.0
O F:ARG841 4.2 41.4 1.0
OD1 F:ASP855 4.2 43.7 1.0
CB F:ASN842 4.2 35.0 1.0
O3G F:ANP1101 4.3 49.7 1.0
O5' F:ANP1101 4.3 48.9 1.0
NZ F:LYS745 4.3 47.6 1.0
CA F:ASN842 4.5 39.9 1.0
O2B F:ANP1101 4.6 53.2 1.0
C F:ARG841 4.8 43.2 1.0
O1G F:ANP1101 4.8 58.5 1.0
CG2 F:THR854 4.9 36.2 1.0
O1A F:ANP1101 4.9 52.8 1.0
N F:ASN842 4.9 40.6 1.0

Magnesium binding site 4 out of 4 in 7jxp

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Magnesium binding site 4 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1102

b:43.0
occ:1.00
 O1B B:ANP1101 2.0 44.9 1.0
O2A B:ANP1101 2.0 40.2 1.0
OD1 B:ASN842 2.1 36.8 1.0
OD2 B:ASP855 2.1 39.5 1.0
O B:HOH1228 2.1 36.0 1.0
O2G B:ANP1101 2.7 51.9 1.0
CG B:ASP855 3.2 37.8 1.0
CG B:ASN842 3.2 39.7 1.0
PB B:ANP1101 3.3 41.8 1.0
PA B:ANP1101 3.3 42.8 1.0
O3A B:ANP1101 3.6 51.4 1.0
CB B:ASP855 3.7 34.7 1.0
ND2 B:ASN842 3.8 40.3 1.0
O5' B:ANP1101 3.9 42.6 1.0
NZ B:LYS745 3.9 37.6 1.0
PG B:ANP1101 4.1 52.6 1.0
O B:HOH1210 4.2 35.7 1.0
O2B B:ANP1101 4.2 41.5 1.0
OD1 B:ASP855 4.2 40.7 1.0
N3B B:ANP1101 4.3 49.2 1.0
O B:ARG841 4.4 36.4 1.0
CB B:ASN842 4.4 35.5 1.0
O1A B:ANP1101 4.5 43.7 1.0
CA B:ASN842 4.7 37.9 1.0
CG2 B:THR854 4.8 31.9 1.0
O1G B:ANP1101 5.0 54.7 1.0
O3G B:ANP1101 5.0 51.5 1.0

Reference:

T.S.Beyett, C.To, D.E.Heppner, J.Jang, B.H.Shin, G.Gomez, P.A.Janne, N.S.Gray, M.J.Eck. Egfr (T790M/V948R) Kinase in Complex with Osimertinib and Jbj-04-125-02 To Be Published.
Page generated: Wed Oct 2 22:01:29 2024

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